@MOLECULE 58240623 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 -10.8167 4.1308 -7.7890 O.3 1 noname -0.2066 2 O2 -7.9676 5.3630 -11.4563 O.3 1 noname -0.2066 3 O3 -12.0836 3.3363 -6.2034 O.2 1 noname -0.2541 4 O4 -6.7934 5.7664 -13.2560 O.2 1 noname -0.2541 5 C1 -10.6668 6.8633 -2.6917 C.3 1 noname -0.0379 6 C2 -3.9592 9.4910 -11.1491 C.3 1 noname -0.0379 7 C3 -5.5380 9.6646 -11.2614 C.3 1 noname -0.0453 8 C4 -9.6077 5.7952 -3.2422 C.3 1 noname -0.0453 9 C5 -6.4173 8.6012 -12.0339 C.3 1 noname -0.0344 10 C6 -10.0465 4.5889 -4.1816 C.3 1 noname -0.0344 11 C7 -10.6880 5.1249 -5.4908 C.3 1 noname 0.0362 12 C8 -6.2318 7.1690 -11.4295 C.3 1 noname 0.0362 13 C9 -9.5610 4.5559 -9.8186 C.3 1 noname 0.0128 14 C10 -3.2929 10.7728 -10.5981 C.3 1 noname -0.0602 15 C11 -3.2763 9.2271 -12.5025 C.3 1 noname -0.0602 16 C12 -3.4246 8.4288 -10.1652 C.3 1 noname -0.0602 17 C13 -9.9201 7.6962 -1.6227 C.3 1 noname -0.0602 18 C14 -11.7613 6.1552 -1.8733 C.3 1 noname -0.0602 19 C15 -11.2831 7.9433 -3.6606 C.3 1 noname -0.0602 20 C16 -8.8531 3.6190 -4.4700 C.3 1 noname -0.0620 21 C17 -7.9103 9.0179 -12.0599 C.3 1 noname -0.0620 22 C18 -9.8267 4.9544 -8.3816 C.3 1 noname 0.0637 23 C19 -8.4335 5.5344 -10.1311 C.3 1 noname 0.0637 24 C20 -11.1934 4.1498 -6.5051 C.2 1 noname 0.1402 25 C21 -7.0167 6.0868 -12.0685 C.2 1 noname 0.1402 26 C22 -9.0703 3.0883 -9.9073 C.3 1 noname -0.0555 27 C23 -10.8024 4.8175 -10.7071 C.3 1 noname -0.0555 28 H1 -5.9405 9.7428 -10.2380 H 1 noname 0.0275 29 H2 -5.7313 10.6308 -11.7542 H 1 noname 0.0275 30 H3 -9.1231 5.3063 -2.3721 H 1 noname 0.0275 31 H4 -8.7937 6.3382 -3.7665 H 1 noname 0.0275 32 H5 -6.1100 8.5671 -13.0797 H 1 noname 0.0305 33 H6 -10.7764 3.9641 -3.6534 H 1 noname 0.0305 34 H7 -11.6026 5.6075 -5.1763 H 1 noname 0.0375 35 H8 -10.0091 5.8610 -5.9455 H 1 noname 0.0375 36 H9 -6.4157 7.2083 -10.3353 H 1 noname 0.0375 37 H10 -5.1997 6.8696 -11.5933 H 1 noname 0.0375 38 H11 -11.8268 8.7347 -3.1232 H 1 noname 0.0236 39 H12 -12.0234 7.5751 -4.3491 H 1 noname 0.0236 40 H13 -10.4732 8.4070 -4.2237 H 1 noname 0.0236 41 H14 -10.5951 8.4454 -1.2089 H 1 noname 0.0236 42 H15 -9.5750 7.0381 -0.8252 H 1 noname 0.0236 43 H16 -9.0641 8.1918 -2.0808 H 1 noname 0.0236 44 H17 -12.4743 6.8929 -1.5052 H 1 noname 0.0236 45 H18 -12.2786 5.4339 -2.5059 H 1 noname 0.0236 46 H19 -11.3060 5.6373 -1.0291 H 1 noname 0.0236 47 H20 -2.2152 10.6229 -10.5330 H 1 noname 0.0236 48 H21 -3.6898 10.9913 -9.6067 H 1 noname 0.0236 49 H22 -3.5038 11.6079 -11.2661 H 1 noname 0.0236 50 H23 -2.2021 9.1189 -12.3525 H 1 noname 0.0236 51 H24 -3.6762 8.3119 -12.9389 H 1 noname 0.0236 52 H25 -3.4668 10.0637 -13.1748 H 1 noname 0.0236 53 H26 -2.3351 8.4222 -10.1944 H 1 noname 0.0236 54 H27 -3.8017 7.4467 -10.4507 H 1 noname 0.0236 55 H28 -3.7597 8.6672 -9.1557 H 1 noname 0.0236 56 H29 -9.1918 2.8079 -5.1147 H 1 noname 0.0233 57 H30 -8.4848 3.2067 -3.5305 H 1 noname 0.0233 58 H31 -8.0515 4.1665 -4.9656 H 1 noname 0.0233 59 H32 -8.4880 8.2663 -12.5980 H 1 noname 0.0233 60 H33 -8.2825 9.0998 -11.0387 H 1 noname 0.0233 61 H34 -8.0101 9.9806 -12.5613 H 1 noname 0.0233 62 H35 -10.1511 5.9945 -8.3470 H 1 noname 0.0579 63 H36 -8.9218 4.8481 -7.7833 H 1 noname 0.0579 64 H37 -8.7921 6.5555 -10.0013 H 1 noname 0.0579 65 H38 -7.5860 5.3697 -9.4657 H 1 noname 0.0579 66 H39 -10.5835 4.5224 -11.7333 H 1 noname 0.0237 67 H40 -11.6454 4.2361 -10.3338 H 1 noname 0.0237 68 H41 -11.0519 5.8782 -10.6795 H 1 noname 0.0237 69 H42 -8.8873 2.8288 -10.9500 H 1 noname 0.0237 70 H43 -9.8315 2.4253 -9.4961 H 1 noname 0.0237 71 H44 -8.1472 2.9788 -9.3381 H 1 noname 0.0237 @BOND 1 1 22 1 2 1 24 1 3 2 23 1 4 2 25 1 5 3 24 2 6 4 25 2 7 5 8 1 8 5 17 1 9 5 18 1 10 5 19 1 11 6 7 1 12 6 14 1 13 6 15 1 14 6 16 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 30 1 20 8 31 1 21 9 12 1 22 9 21 1 23 9 32 1 24 10 11 1 25 10 20 1 26 10 33 1 27 11 24 1 28 11 34 1 29 11 35 1 30 12 25 1 31 12 36 1 32 12 37 1 33 13 22 1 34 13 23 1 35 13 26 1 36 13 27 1 37 14 47 1 38 14 48 1 39 14 49 1 40 15 50 1 41 15 51 1 42 15 52 1 43 16 53 1 44 16 54 1 45 16 55 1 46 17 41 1 47 17 42 1 48 17 43 1 49 18 44 1 50 18 45 1 51 18 46 1 52 19 38 1 53 19 39 1 54 19 40 1 55 20 56 1 56 20 57 1 57 20 58 1 58 21 59 1 59 21 60 1 60 21 61 1 61 22 62 1 62 22 63 1 63 23 64 1 64 23 65 1 65 26 69 1 66 26 70 1 67 26 71 1 68 27 66 1 69 27 67 1 70 27 68 1 @SUBSTRUCTURE 1 noname 1